scholarly journals Photoinduced charge-transfer dynamics simulations in noncovalently bonded molecular aggregates

2016 ◽  
Vol 18 (22) ◽  
pp. 14840-14849 ◽  
Author(s):  
Carlos R. Medrano ◽  
M. Belén Oviedo ◽  
Cristián G. Sánchez
Keyword(s):  
Charge Transfer ◽  
Real Time ◽  
Atomistic Simulation ◽  
Perylene Diimide ◽  
Molecular Aggregates ◽  
Photoinduced Charge Transfer ◽  
Covalently Bonded ◽  
Charge Transfer Dynamics ◽  
Dynamics Simulations ◽  
Photoinduced Charge

Real-time atomistic simulation of photoexcited exciton dynamics in non-covalently bonded perylene diimide aggregates.

scholarly journals Direct Non-adiabatic Simulations of the Photoinduced Charge Transfer Dynamics

2020 ◽  
Author(s):  
Sharma Yamijala ◽  
Pengfei Huo
Keyword(s):  
Charge Transfer ◽  
Density Functional ◽  
Time Dependent ◽  
Photoinduced Charge Transfer ◽  
Molecular Systems ◽  
Classical Path ◽  
Charge Transfer Dynamics ◽  
Dynamics Simulations ◽  
High Level ◽  
Photoinduced Charge

We apply direct non-adiabatic dynamics simulations to investigate photoinduced charge transfer reactions. Our approach is based on the mixed quantum-classical fewest switches surface hopping (FSSH) method that treats the transferring electron through time-dependent density functional theory and the nuclei classically. The photoinduced excited state is modeled as a transferring single-electron that initially occupies the LUMO of the donor molecule/moiety. This single-particle electronic wavefunction is then propagated quantum mechanically by solving the time-dependent Schr\"odinger equation in the basis of the instantaneous molecular orbitals (MOs) of the entire system. The non-adiabatic transitions among electronic states are modeled using the FSSH approach within the classical-path approximation. We apply this approach to simulate the photoinduced charge transfer dynamics in a few well-characterized molecular systems. Our results are in excellent agreement with both the experimental measurements and high-level (yet expensive) theoretical results.

scholarly journals Direct Non-adiabatic Simulations of the Photoinduced Charge Transfer Dynamics

2020 ◽  
Author(s):  
Sharma Yamijala ◽  
Pengfei Huo
Keyword(s):  
Charge Transfer ◽  
Density Functional ◽  
Time Dependent ◽  
Photoinduced Charge Transfer ◽  
Molecular Systems ◽  
Classical Path ◽  
Charge Transfer Dynamics ◽  
Dynamics Simulations ◽  
High Level ◽  
Photoinduced Charge

We apply direct non-adiabatic dynamics simulations to investigate photoinduced charge transfer reactions. Our approach is based on the mixed quantum-classical fewest switches surface hopping (FSSH) method that treats the transferring electron through time-dependent density functional theory and the nuclei classically. The photoinduced excited state is modeled as a transferring single-electron that initially occupies the LUMO of the donor molecule/moiety. This single-particle electronic wavefunction is then propagated quantum mechanically by solving the time-dependent Schr\"odinger equation in the basis of the instantaneous molecular orbitals (MOs) of the entire system. The non-adiabatic transitions among electronic states are modeled using the FSSH approach within the classical-path approximation. We apply this approach to simulate the photoinduced charge transfer dynamics in a few well-characterized molecular systems. Our results are in excellent agreement with both the experimental measurements and high-level (yet expensive) theoretical results.

scholarly journals Exploring ultraviolet photoinduced charge-transfer dynamics in a model dinucleotide of guanine and thymine

2019 ◽  
Vol 21 (26) ◽  
pp. 14407-14417 ◽  
Author(s):  
Marta Duchi ◽  
Michael P. O’Hagan ◽  
Rhea Kumar ◽  
Simon J. Bennie ◽  
M. Carmen Galan ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Excited States ◽  
Product Formation ◽  
Photoinduced Charge Transfer ◽  
Charge Transfer Dynamics ◽  
Franck Condon ◽  
Photoinduced Charge

We unequivocally demonstrate that the Franck–Condon excited states of 2′-deoxyguanosine 3′-monophospate 5′-thymidine are significantly delocalised across both nucleobases, and mediate ultrafast exciplex product formation.

Photoinduced charge transfer involving a MoMo quadruply bonded complex to a perylene diimide

2013 ◽  
Vol 42 (15) ◽  
pp. 5275 ◽  
Author(s):  
Brian G. Alberding ◽  
Samantha E. Brown-Xu ◽  
Malcolm H. Chisholm ◽  
Arthur J. Epstein ◽  
Terry L. Gustafson ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Perylene Diimide ◽  
Photoinduced Charge Transfer ◽  
Photoinduced Charge

scholarly journals PHOTOINDUCED CHARGE TRANSFER DYNAMICS AT HYBRID GAAS/P3HT INTERFACES

2014 ◽  
Author(s):  
JUN YIN ◽  
MANOJ KUMAR ◽  
MAJID PANAHANDEH-FARD ◽  
ZILONG WANG ◽  
FRANCESCO SCOTOGNELLA ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Photoinduced Charge Transfer ◽  
Charge Transfer Dynamics ◽  
Photoinduced Charge

Photoinduced charge-transfer dynamics of sequentially aligned donor–acceptor systems in an ionic liquid

2013 ◽  
Vol 12 (10) ◽  
pp. 1885 ◽  
Author(s):  
Masayasu Muramatsu ◽  
Tetsuro Katayama ◽  
Syoji Ito ◽  
Yutaka Nagasawa ◽  
Daisuke Matsuo ◽  
...  
Keyword(s):  
Ionic Liquid ◽  
Charge Transfer ◽  
Photoinduced Charge Transfer ◽  
Donor Acceptor ◽  
Charge Transfer Dynamics ◽  
Photoinduced Charge

scholarly journals Photoinduced Charge-Transfer Dynamics in WO3/BiVO4 Photoanodes Probed through Midinfrared Transient Absorption Spectroscopy

2018 ◽  
Vol 140 (43) ◽  
pp. 14042-14045 ◽  
Author(s):  
Ivan Grigioni ◽  
Mohamed Abdellah ◽  
Annamaria Corti ◽  
Maria Vittoria Dozzi ◽  
Leif Hammarström ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Absorption Spectroscopy ◽  
Transient Absorption ◽  
Transient Absorption Spectroscopy ◽  
Photoinduced Charge Transfer ◽  
Charge Transfer Dynamics ◽  
Photoinduced Charge
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